Molecule

ID:42301

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉F₃N₂O₃
Molecular Mass
334.2494696
Exact Mass
334.05652682
Charge
0
InChI
InChI=1S/C16H9F3N2O3/c17-16(18,19)9-4-3-5-10(8-9)21-14(22)12-7-2-1-6-11(12)13(20-21)15(23)24/h1-8H,(H,23,24)
InChIKey
KEJRCWXHFCFPFG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn(c2cccc(c2)C(F)(F)F)c(=O)c2c1cccc2
Isomeric Smiles
n1(nc(c2c(c1=O)cccc2)C(=O)O)c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.523807
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.68457514
LogD (pH = 7.4)
0.04375683
Log P
3.5541112
Molar Refractivity
78.4392
Polarizability
28.342134
Polar Surface Area
69.97
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation